MMsINC Database Search


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MMsINC code: MMs02678128

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)N2CCCCC2CC)ccc1Cl

InChI:

InChI=1/C14H18Cl2N2O/c1-2-11-5-3-4-8-18(11)14(19)17-10-6-7-12(15)13(16)9-10/h6-7,9,11H,2-5,8H2,1H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7237 kcal/mol

Physical Properties
Molecular Weight: 301.217 g/mol	logS: -4.07391	SlogP: 4.7898	Reactive groups: 0

Topological Properties
Globularity: 0.0665131	Sterimol/B1: 2.50556	Sterimol/B2: 2.70662	Sterimol/B3: 3.75589
Sterimol/B4: 7.67	Sterimol/L: 14.6236

Surface and Volume Properties
Accessible surface: 514.789	Positive charged surface: 291.504	Negative charged surface: 223.286	Volume: 275.25
Hydrophobic surface: 471.956	Hydrophilic surface: 42.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.